Receptor
PDB id Resolution Class Description Source Keywords
2GSQ 2.2 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE FROM SQUID DIGESTIVE GLAND COMPLEX (3-IODOBENZYL)GLUTATHIONE OMMASTREPHES SLOANI SQUID DIGESTIVE GLAND SIGMA CLASS TRANSFERASE
Ref.: LOCATION OF A POTENTIAL TRANSPORT BINDING SITE IN A CLASS GLUTATHIONE TRANSFERASE BY X-RAY CRYSTALLOGRA PROC.NATL.ACAD.SCI.USA V. 93 8208 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GBI A:203;
A:204;
Valid;
Valid;
none;
none;
submit data
523.343 C17 H22 I N3 O6 S c1cc(...
SO4 A:300;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GSQ 2.2 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE FROM SQUID DIGESTIVE GLAND COMPLEX (3-IODOBENZYL)GLUTATHIONE OMMASTREPHES SLOANI SQUID DIGESTIVE GLAND SIGMA CLASS TRANSFERASE
Ref.: LOCATION OF A POTENTIAL TRANSPORT BINDING SITE IN A CLASS GLUTATHIONE TRANSFERASE BY X-RAY CRYSTALLOGRA PROC.NATL.ACAD.SCI.USA V. 93 8208 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
2 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
2 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GBI; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 GBI 1 1
2 GSB 0.714286 0.888889
3 GTB 0.650602 0.683333
4 AHE 0.586667 0.787234
5 GDS 0.581081 0.705882
6 GSM 0.573333 0.770833
7 GSO 0.564706 0.869565
8 GS8 0.56 0.679245
9 HGD 0.538462 0.705882
10 0HG 0.528736 0.93617
11 GVX 0.521277 0.78
12 48T 0.510638 0.816327
13 TGG 0.506024 0.75
14 1R4 0.505376 0.672131
15 GIP 0.505376 0.733333
16 0HH 0.5 0.698113
17 GDN 0.489362 0.606061
18 GSH 0.486842 0.782609
19 LZ6 0.485149 0.777778
20 GPS 0.484211 0.740741
21 GPR 0.484211 0.740741
22 GBP 0.484211 0.704918
23 VWW 0.483516 0.808511
24 ABY 0.477778 0.788462
25 GSF 0.475 0.6
26 GNB 0.464646 0.625
27 BOB 0.428571 0.642857
28 GBX 0.426087 0.714286
29 TS4 0.40625 0.685185
30 GAZ 0.403846 0.701754
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GSQ; Ligand: GBI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2gsq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GSQ; Ligand: GBI; Similar sites found: 32
This union binding pocket(no: 2) in the query (biounit: 2gsq.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1V7R CIT 0.001423 0.48919 1.6129
2 2G86 UMP 0.00633 0.40508 2.47525
3 2Q37 3AL 0.007685 0.41644 2.76243
4 1V5F FAD 0.04807 0.40594 2.9703
5 1V5F TPP 0.04807 0.40594 2.9703
6 1I2B NAD 0.009941 0.40185 2.9703
7 1I2B USQ 0.009941 0.40185 2.9703
8 1I2B UPG 0.009941 0.40185 2.9703
9 3FS8 TDR 0.006371 0.41965 3.46535
10 3FS8 ACO 0.008124 0.41965 3.46535
11 1KGQ SCO 0.01983 0.40165 3.46535
12 3F81 STT 0.02077 0.42011 3.82514
13 2F01 BTN 0.0159 0.40025 3.93701
14 1TV5 N8E 0.00755 0.44159 4.45545
15 3TDC 0EU 0.00726 0.43321 4.45545
16 3IIS PID 0.001862 0.43772 4.63576
17 1R6D DAU 0.00384 0.41534 4.9505
18 4C12 ADP 0.001178 0.43391 5.44554
19 1KY8 NAP 0.01444 0.41283 5.44554
20 2V6O FAD 0.0195 0.40087 5.94059
21 3OND ADN 0.005162 0.40742 6.93069
22 3OND NAD 0.005162 0.40742 6.93069
23 1G8S MET 0.02094 0.40227 6.93069
24 1JGS SAL 0.01019 0.41508 8.69565
25 1MVN PCO 0.002167 0.42714 11.3861
26 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.001928 0.40356 11.3861
27 3AXB PRO 0.003417 0.40922 12.3762
28 1SS4 CIT 0.001439 0.48409 15.6863
29 1SS4 GSH 0.007777 0.45824 15.6863
30 4G10 GSH 0.000002155 0.45816 18.3168
31 3ISO GSH 0.00003095 0.40931 42.5743
32 2ON5 GSH 0.000001532 0.62281 47.5248
Feedback